CID 9588780

Acetic acid, ((7-amino-(1,2,4)triazolo(1,5-c)pyrimidin-5-yl)thio)-, ((4-nitrophenyl)methylene)hydrazide

Structural Information

Molecular Formula
C14H12N8O3S
SMILES
C1=CC(=CC=C1/C=N/NC(=O)CSC2=NC(=CC3=NC=NN32)N)[N+](=O)[O-]
InChI
InChI=1S/C14H12N8O3S/c15-11-5-12-16-8-18-21(12)14(19-11)26-7-13(23)20-17-6-9-1-3-10(4-2-9)22(24)25/h1-6,8H,7,15H2,(H,20,23)/b17-6+
InChIKey
ADJPYAVOLYXELE-UBKPWBPPSA-N
Compound name
2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.07532 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.08260 174.8
[M+Na]+ 395.06454 182.1
[M-H]- 371.06804 179.6
[M+NH4]+ 390.10914 183.3
[M+K]+ 411.03848 172.5
[M+H-H2O]+ 355.07258 169.0
[M+HCOO]- 417.07352 195.2
[M+CH3COO]- 431.08917 215.2
[M+Na-2H]- 393.04999 184.0
[M]+ 372.07477 175.9
[M]- 372.07587 175.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.